3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxylic acid

• ChemBase编号: 178137
• 分子式: C6H5N5O3
• 平均质量: 195.1356
• 单一同位素质量: 195.03923905
• SMILES: c12n(c(=O)n(nn1)C)cnc2C(=O)O
• Canonical SMILES: OC(=O)c1ncn2c1nnn(c2=O)C
• InChI: InChI=1S/C6H5N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2H,1H3,(H,12,13)
• InChIKey: VVTMIOYTNALQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxylic acid
• IUPAC传统名: 3-methyl-4-oxoimidazo[4,3-d][1,2,3,5]tetrazine-8-carboxylic acid
• 别名: 3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid; 3,4-Dihydro-3-methyl-4-oxo-imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic Acid; 3-Methyl-4-oxo-8-imidazolo[5,1-d][1,2,3,5]tetrazinecarboxylic Acid; Temozolomide-8-carboxylic Acid; Temozolomide Acid

登记号

• CAS号: 113942-30-6
• MDL号: MFCD12032160
• PubChem SID: 164234047
• PubChem CID: 11830328

理论计算性质

• Acid pKa: 3.264134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6924331
• LogD (pH = 7.4): -2.9090495
• Log P: 0.52440447
• 摩尔折射率: 46.0387 cm^3
• 极化性: 15.641977 Å^3
• 极化表面积: 100.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 166-168°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - T017780

A metabolite of Temozolomide (T017775) as antitumor agent.

参考文献

• Schulman, M., et al.: J. Biol. Chem., 196, 513 (1952)
• Stevens, M., et al.: Cancer Res., 47, 5846 (1952)
• Baker, S., et al.: Clin. Cancer Res., 5, 309 (1952)